1-{4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-3-ylmethyl)amino]ethyl]piperidin-1-yl}-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 430092
• 分子式: C28H36N4O2
• 平均质量: 460.61104
• 单一同位素质量: 460.28382641
• SMILES: N1(C(=O)Cc2cn(cc2)C)CCC(C(N(Cc2cnccc2)C)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC(N(Cc1cccnc1)C)C1CCN(CC1)C(=O)Cc1ccn(c1)C
• InChI: InChI=1S/C28H36N4O2/c1-30-13-9-23(20-30)18-28(33)32-14-10-25(11-15-32)27(17-22-6-4-8-26(16-22)34-3)31(2)21-24-7-5-12-29-19-24/h4-9,12-13,16,19-20,25,27H,10-11,14-15,17-18,21H2,1-3H3
• InChIKey: VYVAQEWXSSRYKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-3-ylmethyl)amino]ethyl]piperidin-1-yl}-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-{4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-3-ylmethyl)amino]ethyl]piperidin-1-yl}-2-(1-methylpyrrol-3-yl)ethanone
• 别名: (2-(3-methoxyphenyl)-1-{1-[(1-methyl-1H-pyrrol-3-yl)acetyl]-4-piperidinyl}ethyl)methyl(3-pyridinylmethyl)amine

理论计算性质

Provided by Chembridge

• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0
• Log P: 4.36
• LOG S: -3.16

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.089739345
• LogD (pH = 7.4): 1.408664
• Log P: 3.4644015
• 摩尔折射率: 136.8625 cm^3
• 极化性: 52.79536 Å^3
• 极化表面积: 50.6 Å^2